CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102677_p7 (2814)

Formula C₁₆H₁₉N₂

MW 239.34

InChIKey ISCXUFJVQXEICF-NGKYKEHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.5137

PSA 17.33

MR 79.0967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.36263

PM7_Total_Energy_ev -2587.18189

PM7_Electronic_Energy_ev -19109.50357

PM7_Dipole_Debye 5.67728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.09

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 272.52

PM7_COSMO_Volue_cubic_ang 306.03

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 12.09

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -8.118

PM7_Electronigativity_ev 8.118

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 8.295811178247734

OPENEYE_Name 2-(7-azoniabicyclo[2.2.1]heptan-7-ylmethyl)quinoline

SMILES c1ccc2c(c1)ccc(n2)C[NH+]3C4CCC3CC4

Canonical_SMILES c1ccc2c(c1)nc(cc2)C[N@@H+]1[C@@H]2CC[C@H]1CC2

InChI 1/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2/p+1/fC16H19N2/h18H/q+1

InChI_3D 1S/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2/p+1/t14-,15+

AuxInfo 1/1/N:1,2,3,5,4,6,10,11,12,13,16,7,9,14,15,8,17,18/E:(7,8,9,10)(14,15)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s10;;s12;s10s12;s11s13;s9;s8d9;s14s15s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s18;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;5.2404,2.1448,0;6.1788,1.75,0;5.9219,3.7645,0;6.8602,3.3697,0;5.111,3.1364,0;6.9935,2.3605,0;4.3535,1.4968,0;2.6125,1.5125,0;5.8737,2.3637,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;5.1302,1.6571,0;4.741,2.1679,0;6.5442,1.4088,0;5.907,1.3304,0;5.5528,4.1019,0;6.1914,4.1856,0;6.9702,3.8575,0;7.3597,3.3471,0;4.6488,3.3269,0;7.4543,2.1666,0;4.1058,1.9311,0;4.6012,1.0624,0;6.0011,1.8802,0;

Duplicates CHEMBL102677_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p7.sdf

Formula	C₁₆H₁₉N₂
MW	239.34
InChIKey	ISCXUFJVQXEICF-NGKYKEHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.5137
PSA	17.33
MR	79.0967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.36263
PM7_Total_Energy_ev	-2587.18189
PM7_Electronic_Energy_ev	-19109.50357
PM7_Dipole_Debye	5.67728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.09
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	272.52
PM7_COSMO_Volue_cubic_ang	306.03
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	12.09
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-8.118
PM7_Electronigativity_ev	8.118
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	8.295811178247734
OPENEYE_Name	2-(7-azoniabicyclo[2.2.1]heptan-7-ylmethyl)quinoline
SMILES	c1ccc2c(c1)ccc(n2)C[NH+]3C4CCC3CC4
Canonical_SMILES	c1ccc2c(c1)nc(cc2)C[N@@H+]1[C@@H]2CC[C@H]1CC2
InChI	1/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2/p+1/fC16H19N2/h18H/q+1
InChI_3D	1S/C16H18N2/c1-2-4-16-12(3-1)5-6-13(17-16)11-18-14-7-8-15(18)10-9-14/h1-6,14-15H,7-11H2/p+1/t14-,15+
AuxInfo	1/1/N:1,2,3,5,4,6,10,11,12,13,16,7,9,14,15,8,17,18/E:(7,8,9,10)(14,15)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3s4;d5s7;s6;;s10;;s12;s10s12;s11s13;s9;s8d9;s14s15s16;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s18;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;5.2404,2.1448,0;6.1788,1.75,0;5.9219,3.7645,0;6.8602,3.3697,0;5.111,3.1364,0;6.9935,2.3605,0;4.3535,1.4968,0;2.6125,1.5125,0;5.8737,2.3637,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;5.1302,1.6571,0;4.741,2.1679,0;6.5442,1.4088,0;5.907,1.3304,0;5.5528,4.1019,0;6.1914,4.1856,0;6.9702,3.8575,0;7.3597,3.3471,0;4.6488,3.3269,0;7.4543,2.1666,0;4.1058,1.9311,0;4.6012,1.0624,0;6.0011,1.8802,0;
Duplicates	CHEMBL102677_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102677_p7.sdf